5CZK

Structure of E. coli beta-glucuronidase bound with a novel, potent inhibitor 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-22
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	169.140, 76.098, 125.831
Unit cell angles	90.00, 125.30, 90.00

Refinement procedure

Resolution	42.000 - 2.390
R-factor	0.2032
Rwork	0.200
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.223
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	2.480
High resolution limit [Å]	2.390	2.390
Number of reflections	51255
<I/σ(I)>	12.28	2.3
Completeness [%]	99.0	91.1
Redundancy	5.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	15% PEG 3350, 0.2 M MgAcetate, 0.02% sodium azide, 1 mM 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea